Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74

Keiichiro Shiga, Kaoru Ohno, Yoshiyuki Kawazoe, Yutaka Maruyama, Takamichi Hirata, Rikizo Hatakeyama, Noriyoshi Sato

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

A large-scale ab initio molecular dynamics simulation for the insertion process of silicon and calcium atoms into C74 is carried out for the first time by using the all-electron mixed-basis approach, where a one-electron wave function is expressed by superposing plane waves and numerical atomic orbitals. The present numerical results show that a silicon atom with more than a 40 eV kinetic energy can be inserted into C74 through the center of a six-membered ring with a very short relaxation time of about 40 fs, and a calcium atom can be inserted with a 120 eV kinetic energy with a rather long relaxation time (> 540 fs).

Original languageEnglish
Pages (from-to)6-10
Number of pages5
JournalMaterials Science and Engineering A
Volume290
Issue number1
DOIs
Publication statusPublished - 2000 Jan 1

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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